GENERAL INFO

Title: azafenidin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365496
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl2N3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1814.80146592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0423 6.5596 -1.9785 9.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3888 -131.2305 -152.4286 -3.8185 5.1050 5.9467

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Energies

Energy Value Units
SCF Done: -1814.80146592 Eh
Zero-point correction 0.259979 Eh
Thermal correction to Energy 0.279715 Eh
Thermal correction to Enthalpy 0.280660 Eh
Thermal correction to Gibbs Free Energy 0.209470 Eh
Sum of electronic and zero-point Energies -1814.541487 Eh
Sum of electronic and thermal Energies -1814.521751 Eh
Sum of electronic and thermal Enthalpies -1814.520806 Eh
Sum of electronic and thermal Free Energies -1814.591996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0423 6.5596 -1.9785 9.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3888 -131.2305 -152.4286 -3.8185 5.1050 5.9467

JOB |

Energies

Energy Value Units
SCF Done: -1814.80146592 Eh

Energy Value Units
HF -1814.8014659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0423 6.5596 -1.9785 9.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3888 -131.2305 -152.4286 -3.8185 5.1050 5.9467

JOB |

Energies

Energy Value Units
SCF Done: -1814.80146592 Eh

Energy Value Units
HF -1814.8014659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0423 6.5596 -1.9785 9.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3888 -131.2305 -152.4286 -3.8185 5.1050 5.9467

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1814.87407169 Eh

Energy Value Units
HF -1814.8740717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9226 6.5151 -1.9808 9.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0058 -131.4812 -151.8411 -3.8616 5.1799 5.8725

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